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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2ZnCl4 by Materials Project

K2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.41 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.90 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.30 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnCl4 by Materials Project

K2ZnCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.45 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.91 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.13–3.39 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.50 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.60 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.40 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.30 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing ClK4Zn trigonal bipyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Zn2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnCl4 by Materials Project

K2ZnCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.77 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.34 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.31 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zn2Cl7 by Materials Project

K3Zn2Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.58 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six Cl1- atoms to form ZnCl6 octahedra that share corners with two equivalent ZnCl4 tetrahedra and an edgeedge with one ZnCl6 octahedra. There are a spread of Zn–Cl bond distances ranging from 2.35–3.07 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Zn–Cl bond distances ranging from 2.29–2.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a tetrahedral geometry to three K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗